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	hartrees
Energy at 0K	-739.639813
Energy at 298.15K
HF Energy	-739.639813
Nuclear repulsion energy	67.025216

Atom	x (Å)	y (Å)	z (Å)
S1	0.000	0.000	0.917
P2	0.000	0.000	-0.978

	S1	P2
S1		1.8948
P2	1.8948

Number	Element	Mulliken	CHELPG	AIM	ESP
1	S	-0.003
2	P	0.003

	x	y	z	Total
	0.000	0.000	-0.631	0.631
CHELPG
AIM
ESP

All results from a given calculation for PS (phosphorus sulfide)

using model chemistry: B1B95/daug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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<r²>	43.753
(<r²>)^1/2	6.615